ethametsulfuron_CONF467_water

Title:	ethametsulfuron_CONF467_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428386
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF467_water
S	1.852399	0.696998	1.387452
O	2.139974	0.779135	2.803953
O	1.892041	1.901919	0.576697
O	1.184660	0.104381	-1.718709
O	3.075664	0.991712	-2.514927
O	-2.834506	2.321055	-0.963377
O	0.581076	-1.840572	2.280303
N	0.311270	0.124447	1.172744
N	-1.394133	-1.442650	1.258697
N	-3.469087	-1.381324	0.330510
N	-2.042924	0.479722	0.128948
N	-4.190766	0.571882	-0.818189
N	-5.528541	-1.265025	-0.657007
C	2.937495	-0.509210	0.673261
C	3.185756	-0.534191	-0.700503
C	3.635076	-1.336334	1.540643
C	4.155804	-1.402612	-1.183047
C	4.579469	-2.217058	1.036757
C	4.840869	-2.247420	-0.322276
C	2.486877	0.299028	-1.724277
C	-0.111378	-1.093625	1.622187
C	-2.336743	-0.748737	0.540185
C	-4.371375	-0.683128	-0.374131
C	-3.022020	1.090113	-0.532319
C	-1.637219	3.039470	-0.623588
C	0.420231	0.771279	-2.729581
C	-1.660433	3.581596	0.785214
C	-5.893269	-2.598193	-0.241635
H	3.461010	-1.295603	2.605445
H	-0.350749	0.671855	0.600413
H	4.369745	-1.430742	-2.242848
H	5.116463	-2.866640	1.713317
H	5.584632	-2.923971	-0.719410
H	-0.757288	2.418851	-0.793032
H	-1.601500	3.852814	-1.345336
H	-6.200793	-0.716691	-1.167409
H	-0.614891	0.498434	-2.549915
H	0.534421	1.852774	-2.671444
H	0.709807	0.431166	-3.723102
H	-0.760243	4.175650	0.944234
H	-2.520072	4.231768	0.945354
H	-1.676347	2.795758	1.538966
H	-6.848215	-2.841046	-0.696738
H	-6.001512	-2.674940	0.839999
H	-5.163441	-3.335811	-0.569615
H	-1.679164	-2.361962	1.570894

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.772693
S1	N8	1.658009
S1	O3	1.452835
S1	O2	1.447730
O4	C26	1.432120
O4	C20	1.316696
O5	C20	1.204827
O6	C25	1.437036
O6	C24	1.317646
O7	C21	1.212658
N8	C21	1.365405
N8	H30	1.032225
N9	C21	1.378189
N9	C22	1.373422
N9	H46	1.011852
N10	C23	1.340940
N10	C22	1.313900
N11	C24	1.329842
N11	C22	1.328366
N12	C23	1.343450
N12	C24	1.310058
N13	C28	1.443225
N13	C23	1.325766
N13	H36	1.006530
C14	C15	1.396240
C14	C16	1.386761
C15	C20	1.493586
C15	C17	1.388523
C16	C18	1.386165
C16	H29	1.079704
C17	C19	1.387062
C17	H31	1.081545
C18	C19	1.384277
C18	H32	1.080765
C19	H33	1.081027
C25	C27	1.509690
C25	H34	1.090027
C25	H35	1.087991
C26	H39	1.089319
C26	H38	1.089060
C26	H37	1.085450
C27	H40	1.090197
C27	H41	1.089655
C27	H42	1.089007
C28	H44	1.089743
C28	H45	1.088256
C28	H43	1.085365

Solvation input


CPCM Dielectric	-0.05665649Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.72967576	Eh
Nuclear Repulsion	3059.65749901	Eh
Electronic Energy	-4820.38717477	Eh
One Electron Energy	-8496.46898916	Eh
Two Electron Energy	3676.08181439	Eh
Potential Energy	-3515.10962799	Eh
Kinetic Energy	1754.37995223	Eh
Virial Ratio	2.00361935
Dispersion correction	-0.027509993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54425	10.86847	-2.67577
y	0.68432	-3.09333	-2.40901
z	-7.01171	5.35160	-1.66011
μ [Debye]			10.07754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72967576	Eh
Final Single Point Energy	-1760.75718575
CPCM Dielectric	-0.05665649	Eh
Nuclear Repulsion	3059.65749901	Eh
Dispersion correction	-0.027509993	Eh

Report data

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